物理学报2011，Vol.60Issue(12)：139-145,7.
采用多参考组态相互作用方法研究AsN（X1Σ＋）自由基的光谱常数与分子常数
Multireference configuration interaction study on spectroscopic parameters and molecular constants of AsN（X1 Σ＋） radical
摘要
Abstract
The potential energy curve （PEC） of the AsN（X 1 Σ＋） radical is investigated by the highly accurate valence internally contracted multireference configuration interaction method in combination with the correlation-consistent basis sets,aug-cc-pV5Z for As and aug-cc-pV6Z for N atom.The PEC is fitted to the Murrell-Sorbie function,which is used to accurately derive the spectroscopic parameters.The parameters De,Re,ωe,ωexe,αe and Be are obtained to be 4.97 eV,0.16259 nm,1061.14,5.4715,0.53919,0.003409 cm-1 respectively;which accord well with the available measurements.With the obtained PEC of AsN（X 1 Σ＋）,a total of 67 vibrational states are predicted when J=0 for the first time by numerically solving the radical Schrdinger equation of nuclear motion.For each vibrational state,the vibrational level,the classical turning points,the inertial rotation and the centrifugal distortion constants are completely reported for the first time.关键词
AsN/势能曲线/光谱常数/分子常数Key words
AsN/potential energy curve/spectroscopic parameter/molecular constant分类
数理科学引用本文复制引用
王杰敏,孙金锋..采用多参考组态相互作用方法研究AsN（X1Σ＋）自由基的光谱常数与分子常数[J].物理学报,2011,60(12):139-145,7.基金项目
国家自然科学基金 （）
河南省科技发展计划（批准号：092300410189）资助的课题 （）
